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pyridine dimer : ENERGY-SCAN : ISA-based distributed density overlap
pyridine2_daTZ_ISA_aTZset2.cks
TITLE pyridine1 and pyridine2
TITLE Basis d-aug-cc-pVTZ and type MC
TITLE Midbonds NONE and type weighted
TITLE CalculationType: SAPT(DFT)
MEMORY 4096 MB
SET Global_data
Units Bohr kJ/mol
Scf-code DALTON
XC-func PBE0
Overwrite yes
END
MOLECULE pyridine1 at 0.0 0.0 0.0
Charge 0
Echo No
Hessian format SAPT2006
MO-file vectA-daTZ.data Format BINARY
IP 0.500000 a.u.
Basis Main
Spherical
Units Bohr
Format GAMESS
Type MC
H1 1.0 -3.87454677 2.40829326 0.00000000 TYPE H1
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
H2 1.0 -4.05745524 -2.27382980 0.00000000 TYPE H2
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
H3 1.0 0.00000000 -4.70080300 0.00000000 TYPE H3
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
H4 1.0 4.05745524 -2.27382980 0.00000000 TYPE H2
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
H5 1.0 3.87454677 2.40829326 0.00000000 TYPE H1
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
N 7.0 0.00000000 2.61319624 0.00000000 TYPE N
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/N
---
C1 6.0 -2.14372406 1.30476509 0.00000000 TYPE C1
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
C2 6.0 -2.24974336 -1.31486189 0.00000000 TYPE C2
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
C3 6.0 0.00000000 -2.65300899 0.00000000 TYPE C3
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
C4 6.0 2.24974336 -1.31486189 0.00000000 TYPE C2
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
C5 6.0 2.14372406 1.30476509 0.00000000 TYPE C1
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
End
Basis Aux
Spherical
Units Bohr
Format TURBOMOLE
Type MC
H1 1.0 -3.87454677 2.40829326 0.00000000 TYPE H1
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
H2 1.0 -4.05745524 -2.27382980 0.00000000 TYPE H2
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
H3 1.0 0.00000000 -4.70080300 0.00000000 TYPE H3
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
H4 1.0 4.05745524 -2.27382980 0.00000000 TYPE H2
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
H5 1.0 3.87454677 2.40829326 0.00000000 TYPE H1
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
N 7.0 0.00000000 2.61319624 0.00000000 TYPE N
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/N
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/N
---
C1 6.0 -2.14372406 1.30476509 0.00000000 TYPE C1
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
C2 6.0 -2.24974336 -1.31486189 0.00000000 TYPE C2
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
C3 6.0 0.00000000 -2.65300899 0.00000000 TYPE C3
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
C4 6.0 2.24974336 -1.31486189 0.00000000 TYPE C2
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
C5 6.0 2.14372406 1.30476509 0.00000000 TYPE C1
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
End
END
MOLECULE pyridine2 at 0.0 0.0 0.0
Charge 0
Echo No
Hessian format SAPT2006
MO-file vectA-daTZ.data Format BINARY
IP 0.500000 a.u.
Basis Main
Spherical
Units Bohr
Format GAMESS
Type MC
H1 1.0 -3.87454677 2.40829326 0.00000000 TYPE H1
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
H2 1.0 -4.05745524 -2.27382980 0.00000000 TYPE H2
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
H3 1.0 0.00000000 -4.70080300 0.00000000 TYPE H3
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
H4 1.0 4.05745524 -2.27382980 0.00000000 TYPE H2
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
H5 1.0 3.87454677 2.40829326 0.00000000 TYPE H1
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
---
N 7.0 0.00000000 2.61319624 0.00000000 TYPE N
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/N
---
C1 6.0 -2.14372406 1.30476509 0.00000000 TYPE C1
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
C2 6.0 -2.24974336 -1.31486189 0.00000000 TYPE C2
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
C3 6.0 0.00000000 -2.65300899 0.00000000 TYPE C3
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
C4 6.0 2.24974336 -1.31486189 0.00000000 TYPE C2
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
C5 6.0 2.14372406 1.30476509 0.00000000 TYPE C1
#include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
---
End
Basis Aux
Spherical
Units Bohr
Format TURBOMOLE
Type MC
H1 1.0 -3.87454677 2.40829326 0.00000000 TYPE H1
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
H2 1.0 -4.05745524 -2.27382980 0.00000000 TYPE H2
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
H3 1.0 0.00000000 -4.70080300 0.00000000 TYPE H3
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
H4 1.0 4.05745524 -2.27382980 0.00000000 TYPE H2
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
H5 1.0 3.87454677 2.40829326 0.00000000 TYPE H1
Limit G MIN-S-EXP = 0.000
#include-camcasp basis/auxiliary/ISA/set2/H
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/H
---
N 7.0 0.00000000 2.61319624 0.00000000 TYPE N
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/N
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/N
---
C1 6.0 -2.14372406 1.30476509 0.00000000 TYPE C1
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
C2 6.0 -2.24974336 -1.31486189 0.00000000 TYPE C2
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
C3 6.0 0.00000000 -2.65300899 0.00000000 TYPE C3
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
C4 6.0 2.24974336 -1.31486189 0.00000000 TYPE C2
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
C5 6.0 2.14372406 1.30476509 0.00000000 TYPE C1
Limit G MIN-S-EXP = 0.0
#include-camcasp basis/auxiliary/ISA/set2/C
Symmetry Exclude = S
#include-camcasp basis/auxiliary/aug-cc-pVTZ/C
---
End
END
! The grid matters here. These parameters should be sufficient.
BEGIN GRID
Molecule pyridine1
Angular 200
Radial 100
END
BEGIN GRID
Molecule pyridine2
Angular 200
Radial 100
END
! Set this to FALSE as the auxiliary basis sets are type-MC
SET DF
REDO-DF-ON-ROTATION False
END
! Perform the RHO-type density fitting for each of the monomers
BEGIN DF
Molecule pyridine1
Type RHO
Eta = 0.0
Lambda = 0.0
Gamma = 0.0
Print only normalization constraints
Solver LU
END
BEGIN DF
Molecule pyridine2
Type RHO
Eta = 0.0
Lambda = 0.0
Gamma = 0.0
Print only normalization constraints
Solver LU
END
! Setting for the ISA calculation. But we do not perform the ISA here:
! We read a pre-computed solution from file using the RESTART block.
Begin Stockholder
Molecule pyridine1
DF = Drho
W-INIT = ONE-GTO ALPHA0 = 1.0
ISA-Algorithm A+DF Zeta = 0.9
DF-PARAMETERS Lambda = 1000.0
Solver LU
Convergence
Convergence-Type W
EPS-Norm = 1.0e-10
EPS-Q = 1.0e-4
Max-Iter = 60
W-Damping = 0.0
W-Mix-Fraction = 0.0 Skip-Iterations = 20
W-Eps = 0.17 S-Block-Only Couple Switch-On-Eps-Norm = 1.0e-04
Positive-W Lambda = 0.0001 for Max-Alpha = 2.0 AUTO
Tail-Iterations = 10
End
W-TAILS
Activate at Eps-Norm = 1e-12 or Max-Iter = 100
Func = 1
R1-Multiplier = 2.0
R2-Multiplier = 3.0
Fit-Type = 3
W-Tests
END
Restart
File pyridine_daTZ_aQZset2_A+DFz0.9.ISA
Iterate No
Test Yes
End
End
! Useful to calculate multipole to make sure it was all OK
! Note that without iterations these may not come out accurate.
Begin Multipoles
Molecule pyridine1
DF Type ISA
Rank 4
End
! Same for the second molecule
Begin Stockholder
Molecule pyridine2
DF = Drho
W-INIT = ONE-GTO ALPHA0 = 1.0
ISA-Algorithm A+DF Zeta = 0.9
DF-PARAMETERS Lambda = 1000.0
Solver LU
Convergence
Convergence-Type W
EPS-Norm = 1.0e-10
EPS-Q = 1.0e-4
Max-Iter = 60
W-Damping = 0.0
W-Mix-Fraction = 0.0 Skip-Iterations = 20
W-Eps = 0.17 S-Block-Only Couple Switch-On-Eps-Norm = 1.0e-04
Positive-W Lambda = 0.0001 for Max-Alpha = 2.0 AUTO
Tail-Iterations = 10
End
W-TAILS
Activate at Eps-Norm = 1e-12 or Max-Iter = 100
Func = 1
R1-Multiplier = 2.0
R2-Multiplier = 3.0
Fit-Type = 3
W-Tests
END
Restart
File pyridine_daTZ_aQZset2_A+DFz0.9.ISA
Iterate No
Test Yes
End
End
Begin Multipoles
Molecule pyridine2
DF Type ISA
Rank 4
End
! Integral switches in the energy modules
! MC/MC: We need switch = 0 to ensure that error cancellation works
! in our favour. This is a systematic error cancellation that results
! from the DF. It affects E(1)elst and seems to be needed for the MC/MC
! basis case only.
Set E1elst
Integral switch = 0
End
Set E1exch
! Overlap integrals Algorithm DF without constraints
Integral switch = 0
End
! This is where the distributed density-overlap parameters are set.
! We use the ISA-based partitioning on a density obtained using DF without
! constraints. The ISA-based partitioning algorithm can be done
! in basis-space (not a good idea) or in real-space. The latter is
! much more accurate, but takes much longer.
! We set the grid parameters for the integration. These parameters
! are known to work well.
Set Dist-Dens-Overlap
Type ISA
DF-Type OO without constraints
ISA-DIST-TYPE GRID
DF-INTEGRAL-SWITCH = 1 ( used for Type DF )
Integration-Grid Radial 40 Angular 200
ISA-Options TAIL-FIX = False
Print-Results No
End
! Energy-scan for E(1)elst and overlap only. The former costs nothing
! more and serves as a check on the results.
Begin Energy-Scan
Probe pyridine1 with pyridine2
Energy E1elst & Overlap ( E1exch and Overlap )
! Energy Nothing
Units Bohr
Debug
#include pyr2-scan4.geom
End
FINISH